FMO DATABASE

FMODB ID: R51Q8

Calculation Name: 4LZK-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4LZK

Chain ID: A

ChEMBL ID:

UniProt ID: B4EII9

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	162
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1430811.611987
FMO2-HF: Nuclear repulsion	1371411.519566
FMO2-HF: Total energy	-59400.09242
FMO2-MP2: Total energy	-59576.274581

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:6:ACE )

Summations of interaction energy for fragment #1(A:6:ACE )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
0.807	1.654	-0.005	-0.376	-0.465	-0.001

Interaction energy analysis for fragmet #1(A:6:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.009

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	8	ILE	0	-0.035	-0.004	3.836	0.928	1.775	-0.005	-0.376	-0.465	-0.001
4	A	9	ASN	0	0.006	0.009	6.459	-0.118	-0.118	0.000	0.000	0.000	0.000
5	A	10	LEU	0	0.006	-0.014	10.037	0.115	0.115	0.000	0.000	0.000	0.000
6	A	11	GLU	-1	-0.933	-0.962	12.785	-0.226	-0.226	0.000	0.000	0.000	0.000
7	A	12	LYS	1	0.935	0.984	15.496	0.304	0.304	0.000	0.000	0.000	0.000
8	A	13	ALA	0	0.027	0.005	17.488	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	14	ALA	0	-0.036	-0.007	21.009	0.006	0.006	0.000	0.000	0.000	0.000
10	A	15	GLN	0	0.035	0.008	22.076	0.020	0.020	0.000	0.000	0.000	0.000
11	A	16	SER	0	-0.049	-0.037	26.178	0.002	0.002	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.008	0.025	28.021	0.004	0.004	0.000	0.000	0.000	0.000
13	A	18	GLN	0	0.010	-0.002	31.333	0.002	0.002	0.000	0.000	0.000	0.000
14	A	19	ILE	0	0.025	-0.005	34.409	0.000	0.000	0.000	0.000	0.000	0.000
15	A	20	LEU	0	0.001	0.006	36.930	0.002	0.002	0.000	0.000	0.000	0.000
16	A	21	ALA	0	0.006	0.005	40.318	0.000	0.000	0.000	0.000	0.000	0.000
17	A	22	VAL	0	-0.006	-0.015	42.798	0.002	0.002	0.000	0.000	0.000	0.000
18	A	23	ILE	0	0.016	-0.005	45.391	0.000	0.000	0.000	0.000	0.000	0.000
19	A	24	ASP	-1	-0.837	-0.933	48.534	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	25	THR	0	-0.003	-0.049	51.180	0.000	0.000	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.026	-0.017	54.141	0.001	0.001	0.000	0.000	0.000	0.000
22	A	27	TYR	0	-0.020	-0.014	53.192	0.001	0.001	0.000	0.000	0.000	0.000
23	A	28	ILE	0	0.017	0.019	51.275	0.000	0.000	0.000	0.000	0.000	0.000
24	A	29	LYS	1	0.816	0.897	55.565	0.020	0.020	0.000	0.000	0.000	0.000
25	A	30	ARG	1	0.922	0.977	55.954	0.020	0.020	0.000	0.000	0.000	0.000
26	A	31	SER	0	-0.037	-0.018	56.315	0.000	0.000	0.000	0.000	0.000	0.000
27	A	32	HIS	0	-0.054	-0.021	54.641	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	33	PRO	0	0.032	0.014	59.498	0.000	0.000	0.000	0.000	0.000	0.000
29	A	34	ASN	0	-0.045	-0.033	62.851	0.001	0.001	0.000	0.000	0.000	0.000
30	A	35	PRO	0	0.001	0.027	58.858	0.000	0.000	0.000	0.000	0.000	0.000
31	A	36	SER	0	-0.005	-0.019	58.137	0.001	0.001	0.000	0.000	0.000	0.000
32	A	37	LEU	0	0.005	-0.002	59.657	0.000	0.000	0.000	0.000	0.000	0.000
33	A	38	ASN	0	0.006	-0.007	59.958	0.000	0.000	0.000	0.000	0.000	0.000
34	A	39	ALA	0	0.041	0.018	55.746	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	40	GLN	0	0.000	0.009	54.993	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	41	ASN	0	-0.064	-0.036	55.732	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	42	PRO	0	0.008	0.040	52.394	0.001	0.001	0.000	0.000	0.000	0.000
38	A	43	THR	0	0.027	0.007	54.822	0.000	0.000	0.000	0.000	0.000	0.000
39	A	44	SER	0	-0.009	0.011	51.496	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	45	ILE	0	0.011	-0.001	49.171	0.002	0.002	0.000	0.000	0.000	0.000
41	A	46	PRO	0	-0.007	0.008	48.983	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	47	SER	0	0.030	0.001	43.845	0.000	0.000	0.000	0.000	0.000	0.000
43	A	48	THR	0	0.026	-0.002	45.741	0.000	0.000	0.000	0.000	0.000	0.000
44	A	49	ALA	0	-0.040	-0.005	47.700	0.001	0.001	0.000	0.000	0.000	0.000
45	A	50	LEU	0	-0.037	-0.019	44.079	0.001	0.001	0.000	0.000	0.000	0.000
46	A	51	PHE	0	0.004	0.011	42.519	0.000	0.000	0.000	0.000	0.000	0.000
47	A	52	MET	0	-0.048	0.016	38.799	0.000	0.000	0.000	0.000	0.000	0.000
48	A	53	LEU	0	0.016	0.020	36.997	0.000	0.000	0.000	0.000	0.000	0.000
49	A	54	ASN	0	0.010	-0.004	30.910	0.001	0.001	0.000	0.000	0.000	0.000
50	A	55	GLY	0	-0.010	0.017	32.064	0.002	0.002	0.000	0.000	0.000	0.000
51	A	56	HIS	0	0.014	-0.002	27.377	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	57	ALA	0	0.037	0.009	25.264	0.000	0.000	0.000	0.000	0.000	0.000
53	A	58	PRO	0	-0.009	-0.005	19.806	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	59	GLY	0	0.009	0.004	21.587	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	60	VAL	0	-0.019	0.004	22.126	0.002	0.002	0.000	0.000	0.000	0.000
56	A	61	SER	0	-0.087	-0.039	25.946	0.007	0.007	0.000	0.000	0.000	0.000
57	A	62	SER	0	0.016	-0.016	28.151	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	63	SER	0	-0.043	-0.021	31.847	0.003	0.003	0.000	0.000	0.000	0.000
59	A	64	GLU	-1	-0.828	-0.908	32.671	-0.052	-0.052	0.000	0.000	0.000	0.000
60	A	65	GLY	0	0.026	0.009	35.907	0.003	0.003	0.000	0.000	0.000	0.000
61	A	66	ASN	0	-0.009	-0.014	38.623	0.002	0.002	0.000	0.000	0.000	0.000
62	A	67	GLY	0	0.065	0.029	39.926	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	68	ASN	0	-0.012	-0.036	39.261	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	69	LEU	0	-0.004	0.020	34.873	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	70	GLY	0	0.011	0.004	34.741	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	71	LEU	0	-0.005	-0.001	30.931	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	72	LYS	1	0.880	0.944	26.945	0.093	0.093	0.000	0.000	0.000	0.000
68	A	73	LEU	0	-0.008	-0.005	26.162	0.000	0.000	0.000	0.000	0.000	0.000
69	A	74	ASN	0	-0.053	-0.023	21.787	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	75	VAL	0	0.006	-0.015	24.376	0.013	0.013	0.000	0.000	0.000	0.000
71	A	76	GLY	0	-0.045	-0.022	24.291	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	77	ASP	-1	-0.785	-0.891	25.102	-0.135	-0.135	0.000	0.000	0.000	0.000
73	A	78	LYS	1	0.895	0.943	27.727	0.109	0.109	0.000	0.000	0.000	0.000
74	A	79	VAL	0	-0.006	0.002	31.164	0.000	0.000	0.000	0.000	0.000	0.000
75	A	80	SER	0	-0.015	-0.028	33.744	0.003	0.003	0.000	0.000	0.000	0.000
76	A	81	LEU	0	-0.027	-0.007	36.952	0.001	0.001	0.000	0.000	0.000	0.000
77	A	82	MET	0	0.010	0.001	39.605	0.002	0.002	0.000	0.000	0.000	0.000
78	A	83	GLY	0	0.014	-0.005	42.654	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	84	THR	0	-0.037	-0.014	45.406	0.002	0.002	0.000	0.000	0.000	0.000
80	A	85	SER	0	0.041	0.047	47.866	0.000	0.000	0.000	0.000	0.000	0.000
81	A	86	LEU	0	0.048	0.008	47.918	0.000	0.000	0.000	0.000	0.000	0.000
82	A	87	ALA	0	-0.038	-0.001	49.897	0.001	0.001	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.852	-0.931	47.937	-0.027	-0.027	0.000	0.000	0.000	0.000
84	A	89	ASN	0	-0.037	-0.013	50.041	0.001	0.001	0.000	0.000	0.000	0.000
85	A	90	SER	0	-0.031	-0.008	52.603	0.001	0.001	0.000	0.000	0.000	0.000
86	A	91	GLY	0	-0.017	-0.025	55.180	0.001	0.001	0.000	0.000	0.000	0.000
87	A	92	ASP	-1	-0.781	-0.863	55.796	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.063	-0.038	53.715	0.000	0.000	0.000	0.000	0.000	0.000
89	A	94	ALA	0	0.007	-0.003	50.146	0.000	0.000	0.000	0.000	0.000	0.000
90	A	95	LEU	0	-0.019	-0.010	49.923	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	96	ILE	0	0.015	0.000	44.166	0.001	0.001	0.000	0.000	0.000	0.000
92	A	97	TYR	0	-0.069	-0.041	48.278	0.001	0.001	0.000	0.000	0.000	0.000
93	A	98	HIS	0	-0.002	0.006	47.106	0.000	0.000	0.000	0.000	0.000	0.000
94	A	99	VAL	0	0.014	0.014	40.931	0.001	0.001	0.000	0.000	0.000	0.000
95	A	100	GLN	0	-0.028	-0.010	43.440	0.000	0.000	0.000	0.000	0.000	0.000
96	A	101	GLN	0	0.025	0.027	39.878	0.001	0.001	0.000	0.000	0.000	0.000
97	A	102	TYR	0	-0.036	-0.019	42.104	0.003	0.003	0.000	0.000	0.000	0.000
98	A	103	SER	0	-0.040	-0.041	41.362	0.002	0.002	0.000	0.000	0.000	0.000
99	A	104	GLY	0	0.014	0.023	38.185	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	105	ALA	0	-0.001	-0.003	34.520	0.002	0.002	0.000	0.000	0.000	0.000
101	A	106	GLN	0	0.075	0.037	36.446	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	107	VAL	0	0.002	0.017	31.194	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	108	PHE	0	0.010	-0.010	32.606	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	109	ALA	0	-0.019	0.008	35.035	0.003	0.003	0.000	0.000	0.000	0.000
105	A	110	PRO	0	-0.015	-0.010	36.716	0.002	0.002	0.000	0.000	0.000	0.000
106	A	111	PHE	0	0.039	0.012	37.371	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	112	THR	0	-0.066	-0.016	40.332	0.003	0.003	0.000	0.000	0.000	0.000
108	A	113	ALA	0	0.011	0.006	41.921	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	114	VAL	0	-0.012	-0.002	40.740	0.000	0.000	0.000	0.000	0.000	0.000
110	A	115	THR	0	0.009	0.004	44.029	0.002	0.002	0.000	0.000	0.000	0.000
111	A	116	ILE	0	-0.034	-0.022	42.962	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	117	GLU	-1	-0.856	-0.938	45.929	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	118	GLN	0	-0.097	-0.076	47.580	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	119	NME	0	0.026	0.043	46.535	0.001	0.001	0.000	0.000	0.000	0.000
115	A	137	ACE	0	-0.003	-0.015	52.990	0.000	0.000	0.000	0.000	0.000	0.000
116	A	138	GLN	0	-0.061	-0.042	51.693	0.001	0.001	0.000	0.000	0.000	0.000
117	A	139	VAL	0	0.049	0.053	50.383	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	140	PHE	0	-0.047	-0.018	46.258	0.000	0.000	0.000	0.000	0.000	0.000
119	A	141	GLN	0	-0.019	-0.024	46.084	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	142	ALA	0	0.023	0.029	40.812	0.000	0.000	0.000	0.000	0.000	0.000
121	A	143	PHE	0	-0.018	-0.014	41.514	0.000	0.000	0.000	0.000	0.000	0.000
122	A	144	GLU	-1	-0.844	-0.904	37.231	-0.061	-0.061	0.000	0.000	0.000	0.000
123	A	145	SER	0	0.002	-0.016	36.045	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	146	VAL	0	-0.008	-0.015	30.150	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	147	ALA	0	0.021	0.041	28.988	0.004	0.004	0.000	0.000	0.000	0.000
126	A	148	LYS	1	0.831	0.903	29.057	0.076	0.076	0.000	0.000	0.000	0.000
127	A	149	SER	0	-0.067	-0.032	29.346	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	150	ALA	0	0.037	0.016	26.429	0.003	0.003	0.000	0.000	0.000	0.000
129	A	151	GLY	0	-0.010	0.001	28.509	0.007	0.007	0.000	0.000	0.000	0.000
130	A	152	SER	0	-0.033	-0.023	31.019	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	153	GLU	-1	-0.795	-0.916	33.546	-0.068	-0.068	0.000	0.000	0.000	0.000
132	A	154	TYR	0	-0.019	-0.014	36.502	0.002	0.002	0.000	0.000	0.000	0.000
133	A	155	LEU	0	0.023	0.016	37.111	0.001	0.001	0.000	0.000	0.000	0.000
134	A	156	ALA	0	0.012	0.005	41.094	0.002	0.002	0.000	0.000	0.000	0.000
135	A	157	THR	0	0.005	0.014	43.174	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	158	SER	0	0.027	0.013	45.514	0.002	0.002	0.000	0.000	0.000	0.000
137	A	159	PHE	0	0.001	-0.013	48.983	0.000	0.000	0.000	0.000	0.000	0.000
138	A	160	ALA	0	0.017	0.017	50.868	0.001	0.001	0.000	0.000	0.000	0.000
139	A	161	LEU	0	-0.015	-0.005	53.719	0.000	0.000	0.000	0.000	0.000	0.000
140	A	162	TYR	0	0.016	0.003	55.580	0.001	0.001	0.000	0.000	0.000	0.000
141	A	163	THR	0	0.028	0.015	57.927	0.000	0.000	0.000	0.000	0.000	0.000
142	A	164	ARG	1	0.899	0.953	59.530	0.018	0.018	0.000	0.000	0.000	0.000
143	A	165	SER	0	0.007	-0.007	62.208	0.000	0.000	0.000	0.000	0.000	0.000
144	A	166	GLN	0	0.009	-0.011	65.932	0.000	0.000	0.000	0.000	0.000	0.000
145	A	167	ASN	0	-0.029	-0.022	64.166	0.000	0.000	0.000	0.000	0.000	0.000
146	A	168	ARG	1	0.992	1.009	64.381	0.015	0.015	0.000	0.000	0.000	0.000
147	A	169	LYS	1	0.968	0.982	56.574	0.023	0.023	0.000	0.000	0.000	0.000
148	A	170	SER	0	0.031	0.036	62.157	0.000	0.000	0.000	0.000	0.000	0.000
149	A	171	LEU	0	-0.033	-0.012	58.719	0.000	0.000	0.000	0.000	0.000	0.000
150	A	172	PHE	0	-0.040	-0.008	58.851	0.001	0.001	0.000	0.000	0.000	0.000
151	A	173	GLY	0	0.040	-0.002	58.735	0.000	0.000	0.000	0.000	0.000	0.000
152	A	174	TYR	0	-0.047	-0.002	55.282	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	175	PHE	0	0.020	-0.003	52.543	0.001	0.001	0.000	0.000	0.000	0.000
154	A	176	PHE	0	-0.004	-0.004	47.926	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	177	TRP	0	0.010	-0.005	42.387	0.002	0.002	0.000	0.000	0.000	0.000
156	A	178	VAL	0	0.015	0.007	42.670	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	179	TRP	0	-0.031	-0.025	35.787	0.000	0.000	0.000	0.000	0.000	0.000
158	A	180	GLN	0	-0.040	-0.018	36.727	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	181	ALA	0	0.026	0.023	33.245	0.000	0.000	0.000	0.000	0.000	0.000
160	A	182	ALA	0	-0.010	-0.014	30.029	0.001	0.001	0.000	0.000	0.000	0.000
161	A	183	ALA	0	-0.011	0.013	27.592	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	184	ALA	-1	-0.887	-0.940	23.230	-0.178	-0.178	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ACE )